benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate

C27H18Cl2F5NO3 — CID 78147799

About benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate

benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 78147799) has the molecular formula C27H18Cl2F5NO3 and a molecular weight of 570.34 g/mol. Its IUPAC name is benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate
• PubChem CID: 78147799
• Molecular Formula: C27H18Cl2F5NO3
• Molecular Weight: 570.34 g/mol
• Exact Mass: 569.06
• IUPAC Name: benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate
• SMILES: O=C(C=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F)c1ccc(C2(F)CN(C(=O)OCc3ccccc3)C2)cc1
• InChI: InChI=1S/C27H18Cl2F5NO3/c28-21-10-18(11-22(29)24(21)30)20(27(32,33)34)12-23(36)17-6-8-19(9-7-17)26(31)14-35(15-26)25(37)38-13-16-4-2-1-3-5-16/h1-12H,13-15H2
• InChIKey: JLCHMMUKSUKJMX-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.34
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate?

The IUPAC name of benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate (CID 78147799) is benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate?

The canonical SMILES for benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate is O=C(C=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F)c1ccc(C2(F)CN(C(=O)OCc3ccccc3)C2)cc1.

What is the InChIKey of benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate?

The InChIKey is JLCHMMUKSUKJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2F5NO3/c28-21-10-18(11-22(29)24(21)30)20(27(32,33)34)12-23(36)17-6-8-19(9-7-17)26(31)14-35(15-26)25(37)38-13-16-4-2-1-3-5-16/h1-12H,13-15H2.

What are the key properties of benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate?

benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 570.34 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 78147799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).